Information card for entry 7054507

Structure parameters

• Chemical name: (isothiocyanato)-(N,N'-bis(3,5-di(terc-buthyl)-2-oxido-benzylidene)-1,6-diamino-4-azahexane)-iron(iii)
• Formula: C36 H53 Fe N4 O2 S
• Calculated formula: C36 H53 Fe N4 O2 S
• Title of publication: Spin crossover and high spin electroneutral mononuclear iron(iii) Schiff base complexes involving terminal pseudohalido ligands
• Authors of publication: Masárová, Petra; Zoufalý, Pavel; Moncol, Ján; Nemec, Ivan; Pavlik, Ján; Gembický, Milan; Trávníček, Zdeněk; Boča, Roman; Šalitroš, Ivan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 508
• a: 18.2879 ± 0.0007 Å
• b: 11.8974 ± 0.0004 Å
• c: 17.3763 ± 0.0007 Å
• α: 90°
• β: 96.903 ± 0.004°
• γ: 90°
• Cell volume: 3753.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No